polymlp-00191 (Ta-2024-07-19)

Energy distribution

../../../../_images/distribution2748.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred573.png

Equation of state

../../../../_images/polymlp_eos573.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep573.png

Phonon density of states

../../../../_images/polymlp_phonon_dos573.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-8.19487

-8.19484

icsd-246446-[Bi(III)]

-8.19487

-8.19484

icsd-648333-[Pa]

-8.19487

-8.19484

icsd-43216-[Sn(tI2)]

-8.19487

-8.19484

icsd-656457-[Po(hR1)]

-8.19487

-8.19484

icsd-194468-[I2]

-8.19487

-8.19513

icsd-182760-[C(C2/m)]

-8.19486

-8.19491

icsd-42679-[Sb(mP4)]

-8.19486

-8.19492

icsd-52412-[Sc]

-8.19486

-8.19492

icsd-157920-[IrV]

-8.19486

-8.19454

icsd-31829-[Graphite(3R)]

-8.19486

-8.19462

icsd-97742-[Sb2Te3]

-8.19485

-8.19535

icsd-109012-[Li(cI16)]

-8.19484

-8.19777

icsd-31692-[Pu(mP16)]

-8.19484

-8.19498

icsd-105489-[FeB]

-8.19482

-8.19778

icsd-76166-[U(beta)-CrFe]

-8.19152

-8.19558

icsd-76041-[U(beta)]

-8.19152

-8.19558

icsd-280872-[Ta(tP30)]

-8.19119

-8.19557

icsd-108326-[Cr3Si]

-8.16849

-8.16885

icsd-30606-[Se(beta)]

-8.10809

-8.10936

icsd-43058-[Mn(alpha)-Mn(cI58)]

-8.10639

-8.10881

icsd-173517-[Ge(HP)]

-8.08227

-8.08174

icsd-248474-[Pu(oF8)]

-8.06387

-8.06342

icsd-57192-[Cs(tP8)]

-8.06291

-8.06575

icsd-52501-[Te(mP4)]

-8.05774

-8.05913

icsd-189786-[Si(oS16)]

-8.05767

-8.05934

icsd-642937-[Mn(cP20)]

-8.05571

-8.05235

icsd-653797-[Pu(mS34)]

-8.04283

-8.04289

icsd-165725-[Co(tP28)]

-8.03931

-8.04027

icsd-639810-[In]

-8.03213

-8.02993

icsd-168172-[I(Immm)]

-8.03213

-8.02993

icsd-2091-[Se3S5]

-8.00944

-8.01768

icsd-31170-[C(P63mc)]

-7.99668

-7.99713

icsd-182587-[Nickeline-NiAs]

-7.99666

-7.99711

icsd-653381-[U]

-7.99338

-7.9911

icsd-193439-[Graphite(2H)]

-7.9791

-7.98233

icsd-56897-[SmNiSb]

-7.97263

-7.97423

icsd-187431-[CaHg2]

-7.97263

-7.97423

icsd-108682-[Pr(hP6)]

-7.94798

-7.95024

icsd-653045-[Se(gamma)]

-7.94747

-7.94773

icsd-52914-[ccp-Cu]

-7.94666

-7.94748

icsd-616526-[As]

-7.94666

-7.94707

icsd-104296-[Hg(LT)]

-7.94666

-7.94908

icsd-236858-[O8]

-7.94666

-7.94764

icsd-248500-[O2(mS4)]

-7.944

-7.94525

icsd-161381-[K(HP)]

-7.93436

-7.93643

icsd-52916-[La]

-7.93436

-7.93645

icsd-652633-[Sm]

-7.92083

-7.92078

icsd-652876-[hcp-Mg]

-7.90712

-7.91059

icsd-245956-[Ge]

-7.89522

-7.90267

icsd-26482-[N2(cP8)]

-7.87042

-7.87042

icsd-27249-[CO]

-7.87042

-7.87042

icsd-609832-[P(black)]

-7.7914

-7.79054

icsd-37090-[S6]

-7.74218

-7.75127

icsd-43251-[S8(Fddd)]

-7.72182

-7.72214

icsd-24892-[N2]

-7.67525

-7.67584

icsd-165132-[B28]

-7.67359

-7.67818

icsd-189460-[MnP]

-7.59119

-7.59208

icsd-644520-[N2(epsilon)]

-7.5872

-7.58784

icsd-43539-[Ga(Cmcm)]

-7.53393

-7.53401

icsd-162242-[Ca(III)]

-7.51085

-7.51311

icsd-109035-[Ca.15Sn.85]

-7.51085

-7.5153

icsd-162256-[Ga]

-7.51084

-7.51246

icsd-109018-[Cs(HP)]

-7.5024

-7.50813

icsd-109028-[Bi(I4/mcm)]

-7.48685

-7.48865

icsd-189436-[B(tP50)]

-7.46454

-7.46656

icsd-653719-[Bi]

-7.45037

-7.44811

icsd-236662-[Sn]

-7.44514

-7.44365

icsd-56503-[GaSb]

-7.44513

-7.44366

icsd-62747-[B(hR12)]

-7.4278

-7.43125

icsd-43211-[Po(alpha)]

-7.0884

-7.09108

icsd-181082-[C(P1)]

-7.0884

-7.09108

icsd-109027-[Sr(HP)]

-7.0884

-7.09106

icsd-188336-[(Ca8)xCa2]

-7.08839

-7.09109

icsd-181908-[Si(I4/mmm)]

-7.08839

-7.09109

icsd-182732-[BN(P1)]

-7.08839

-7.09108

icsd-26463-[S12]

-6.95728

-6.96313

icsd-28540-[H2]

-6.53778

-6.53811

icsd-88820-[Si(HP)]

-6.24537

-6.24547

icsd-245950-[Ge(cF136)]

-6.02964

-6.03127

icsd-185973-[C3N2]

-5.68541

-5.69547

icsd-30101-[Wurtzite-ZnS(2H)]

-5.36234

-5.36089

icsd-167204-[Ge(hP8)]

-5.34716

-5.34739

icsd-41979-[Diamond-C(cF8)]

-5.32636

-5.32682

icsd-88815-[Graphite(oS16)]

-5.2571

-5.26101

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.174

3.3072

3.3072

3.3072

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.4701

5.2552

5.2552

2.8052

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4691

2.8758

2.8758

2.7182

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

167.1192

2.9053

2.9053

22.8614

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

147.7341

2.7529

5.4722

9.807

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

221.2143

6.0479

6.0479

6.0479

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.3077

2.7283

2.7283

2.7283

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

74.5507

4.2087

4.2087

4.2087

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.174

3.3072

3.3072

3.3072

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.174

3.3072

3.3072

3.3072

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

266.8

173.8

173.8

0.0

0.0

0.0

173.8

266.8

173.8

0.0

0.0

0.0

173.8

173.8

266.8

0.0

0.0

0.0

0.0

0.0

0.0

56.1

0.0

0.0

0.0

0.0

0.0

0.0

56.1

0.0

0.0

0.0

0.0

0.0

0.0

56.1
Elastic constants [Sn]

1

2

3

4

5

6

372.3

111.9

124.8

0.0

0.0

0.0

111.9

372.3

124.8

0.0

0.0

0.0

124.8

124.8

305.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

296.9

31.0

204.6

0.0

0.0

0.0

31.0

440.2

31.0

0.0

0.0

0.0

204.6

31.0

296.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

44.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

205.7

216.6

168.7

5.9

0.0

0.0

216.6

205.7

168.7

0.0

0.0

0.0

168.7

168.7

212.9

0.2

0.0

0.0

5.9

0.0

0.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

5.7

0.0

0.0

0.0

0.0

5.7

0.0
Elastic constants [La]

1

2

3

4

5

6

293.6

144.8

134.5

0.0

0.0

0.0

144.8

254.9

176.9

0.0

0.0

0.0

134.5

176.9

257.1

0.0

0.0

0.0

0.0

0.0

0.0

43.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [diamond]

1

2

3

4

5

6

4.6

113.0

113.0

0.0

0.0

0.0

113.0

4.6

113.0

0.0

0.0

0.0

113.0

113.0

4.6

0.0

0.0

0.0

0.0

0.0

0.0

24.0

0.0

0.0

0.0

0.0

0.0

0.0

24.0

0.0

0.0

0.0

0.0

0.0

0.0

24.0
Elastic constants [sc]

1

2

3

4

5

6

325.5

51.0

51.0

0.0

0.0

0.0

51.0

325.5

51.0

0.0

0.0

0.0

51.0

51.0

325.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

106.8

238.0

238.0

0.0

0.0

0.0

238.0

106.8

238.0

0.0

0.0

0.0

238.0

238.0

106.8

0.0

0.0

0.0

0.0

0.0

0.0

34.5

0.0

0.0

0.0

0.0

0.0

0.0

34.5

0.0

0.0

0.0

0.0

0.0

0.0

34.5
Elastic constants [bcc]

1

2

3

4

5

6

266.8

173.8

173.8

0.0

0.0

0.0

173.8

266.8

173.8

0.0

0.0

0.0

173.8

173.8

266.8

0.0

0.0

0.0

0.0

0.0

0.0

56.1

0.0

0.0

0.0

0.0

0.0

0.0

56.1

0.0

0.0

0.0

0.0

0.0

0.0

56.1
Elastic constants [hcp]

1

2

3

4

5

6

266.8

173.8

173.8

0.0

0.0

0.0

173.8

279.6

161.1

0.0

0.0

0.0

173.8

161.1

279.6

0.0

0.0

0.0

0.0

0.0

0.0

46.5

0.0

0.0

0.0

0.0

0.0

0.0

56.6

0.0

0.0

0.0

0.0

0.0

0.0

56.6