polymlp-00155 (Au-2024-06-05)

Energy distribution

../../../../_images/distribution2251.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred76.png

Equation of state

../../../../_images/polymlp_eos76.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep76.png

Phonon density of states

../../../../_images/polymlp_phonon_dos76.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.04194

-3.04127

icsd-57192-[Cs(tP8)]

-3.04188

-3.04089

icsd-248500-[O2(mS4)]

-3.04171

-3.04126

icsd-104296-[Hg(LT)]

-3.04168

-3.03514

icsd-52501-[Te(mP4)]

-3.04167

-3.04071

icsd-168172-[I(Immm)]

-3.04162

-3.04156

icsd-639810-[In]

-3.04157

-3.04157

icsd-108682-[Pr(hP6)]

-3.04155

-3.03503

icsd-161381-[K(HP)]

-3.03827

-3.03867

icsd-52916-[La]

-3.03823

-3.03862

icsd-652633-[Sm]

-3.03774

-3.03621

icsd-652876-[hcp-Mg]

-3.0359

-3.03644

icsd-653381-[U]

-3.03583

-3.03632

icsd-31692-[Pu(mP16)]

-3.03582

-3.03463

icsd-157920-[IrV]

-3.02881

-3.02974

icsd-43216-[Sn(tI2)]

-3.02873

-3.02884

icsd-648333-[Pa]

-3.02873

-3.02885

icsd-246446-[Bi(III)]

-3.02869

-3.02889

icsd-194468-[I2]

-3.02859

-3.02749

icsd-52412-[Sc]

-3.02854

-3.02989

icsd-76156-[bcc-W]

-3.02165

-3.0214

icsd-656457-[Po(hR1)]

-3.02155

-3.02059

icsd-644520-[N2(epsilon)]

-3.02142

-3.02154

icsd-109012-[Li(cI16)]

-3.02142

-3.01528

icsd-189786-[Si(oS16)]

-3.01584

-3.01358

icsd-30606-[Se(beta)]

-3.01548

-3.01417

icsd-248474-[Pu(oF8)]

-3.01388

-3.01356

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

-3.01235

-3.01194

icsd-31829-[Graphite(3R)]

-2.99267

-2.99208

icsd-24892-[N2]

-2.99251

-2.99182

icsd-609832-[P(black)]

-2.9889

-2.98879

icsd-188336-[(Ca8)xCa2]

-2.98887

-2.98877

icsd-245956-[Ge]

-2.98601

-2.99079

icsd-189460-[MnP]

-2.98372

-2.9842

icsd-76041-[U(beta)]

-2.98038

-2.97664

icsd-56897-[SmNiSb]

-2.98022

-2.97997

icsd-187431-[CaHg2]

-2.98022

-2.97999

icsd-173517-[Ge(HP)]

-2.97968

-2.9844

icsd-642937-[Mn(cP20)]

-2.97924

-2.97829

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

-2.97293

-2.97234

icsd-162242-[Ca(III)]

-2.96802

-2.96846

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

-2.96802

-2.96787

icsd-26482-[N2(cP8)]

-2.96439

-2.96466

icsd-27249-[CO]

-2.96438

-2.96465

icsd-280872-[Ta(tP30)]

-2.96226

-2.96113

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

-2.96207

-2.96099

icsd-2091-[Se3S5]

-2.95692

-2.95844

icsd-653797-[Pu(mS34)]

-2.94603

-2.94625

icsd-165725-[Co(tP28)]

-2.93855

-2.93767

icsd-43539-[Ga(Cmcm)]

-2.93071

-2.92869

icsd-62747-[B(hR12)]

-2.92689

-2.92624

icsd-109018-[Cs(HP)]

-2.92489

-2.92438

icsd-165132-[B28]

-2.92081

-2.92052

icsd-108326-[Cr3Si]

-2.91994

-2.91305

icsd-42679-[Sb(mP4)]

-2.911

-2.90889

icsd-26463-[S12]

-2.90717

-2.90603

icsd-162256-[Ga]

-2.90119

-2.90095

icsd-189436-[B(tP50)]

-2.89604

-2.89524

icsd-56503-[GaSb]

-2.89134

-2.88969

icsd-236662-[Sn]

-2.89128

-2.88965

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

-2.86239

-2.85765

icsd-182587-[Nickeline-NiAs]

-2.85029

-2.8497

icsd-31170-[C(P63mc)]

-2.85028

-2.84958

icsd-15535-[O2(hR2)]

-2.84403

-2.84231

icsd-616526-[As]

-2.844

-2.84232

icsd-97742-[Sb2Te3]

-2.84399

-2.8437

icsd-653045-[Se(gamma)]

-2.84397

-2.84379

icsd-43211-[Po(alpha)]

-2.84396

-2.84294

icsd-181082-[C(P1)]

-2.84396

-2.84294

icsd-109027-[Sr(HP)]

-2.84396

-2.84291

icsd-182732-[BN(P1)]

-2.84396

-2.84291

icsd-37090-[S6]

-2.82265

-2.82532

icsd-88815-[Graphite(oS16)]

-2.7711

-2.76988

icsd-185973-[C3N2]

-2.73035

-2.73016

icsd-28540-[H2]

-2.61091

-2.61038

icsd-193439-[Graphite(2H)]

-2.49604

-2.49604

icsd-88820-[Si(HP)]

-2.39928

-2.39803

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

-2.33994

-2.33911

icsd-167204-[Ge(hP8)]

-2.33703

-2.33468

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

-2.33485

-2.334

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

-2.33098

-2.33084

icsd-245950-[Ge(cF136)]

-2.32055

-2.31996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.0018

3.4999

3.4999

2.939

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.334

5.3417

5.3417

2.7453

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.8381

2.9171

2.9171

21.8249

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4926

2.92

2.92

9.6823

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

231.6639

6.1417

6.1417

6.1417

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.614

2.7419

2.7419

2.7419

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4404

4.1494

4.1494

4.1494

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.8327

3.2968

3.2968

3.2968

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.7755

2.9097

2.9097

4.8793

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

136.5

140.2

143.5

0.0

0.0

0.0

140.2

136.5

143.5

0.0

0.0

0.0

143.5

143.5

195.5

0.0

0.0

0.0

0.0

0.0

0.0

35.5

0.0

0.0

0.0

0.0

0.0

0.0

35.5

0.0

0.0

0.0

0.0

0.0

0.0

53.3
Elastic constants [Sn]

1

2

3

4

5

6

238.3

68.9

58.9

0.0

0.0

0.0

68.9

238.3

58.9

0.0

0.0

0.0

58.9

58.9

291.1

0.0

0.0

0.0

0.0

0.0

0.0

2.4

0.0

0.0

0.0

0.0

0.0

0.0

2.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

190.1

141.4

125.0

2.1

0.0

0.0

141.4

190.1

125.0

0.0

0.0

0.0

125.0

125.0

198.3

0.0

0.0

0.0

2.1

0.0

0.0

16.7

0.0

0.0

0.0

0.0

0.0

0.0

16.7

2.1

0.0

0.0

0.0

0.0

2.1

24.2
Elastic constants [La]

1

2

3

4

5

6

186.8

140.1

125.6

0.0

0.0

0.0

140.1

186.8

125.6

0.0

0.0

0.0

125.6

125.6

195.0

0.0

0.0

0.0

0.0

0.0

0.0

15.8

0.0

0.0

0.0

0.0

0.0

0.0

15.8

0.0

0.0

0.0

0.0

0.0

0.0

23.2
Elastic constants [diamond]

1

2

3

4

5

6

53.8

61.7

61.7

0.0

0.0

0.0

61.7

53.8

61.7

0.0

0.0

0.0

61.7

61.7

53.8

0.0

0.0

0.0

0.0

0.0

0.0

40.4

0.0

0.0

0.0

0.0

0.0

0.0

40.4

0.0

0.0

0.0

0.0

0.0

0.0

40.4
Elastic constants [sc]

1

2

3

4

5

6

278.2

30.7

30.7

0.0

0.0

0.0

30.7

278.2

30.7

0.0

0.0

0.0

30.7

30.7

278.2

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 [fcc]

1

2

3

4

5

6

170.0

146.3

146.3

0.0

0.0

0.0

146.3

170.0

146.3

0.0

0.0

0.0

146.3

146.3

170.0

0.0

0.0

0.0

0.0

0.0

0.0

26.5

0.0

0.0

0.0

0.0

0.0

0.0

26.5

0.0

0.0

0.0

0.0

0.0

0.0

26.5
Elastic constants [bcc]

1

2

3

4

5

6

142.1

152.5

152.5

0.0

0.0

0.0

152.5

142.1

152.5

0.0

0.0

0.0

152.5

152.5

142.1

0.0

0.0

0.0

0.0

0.0

0.0

54.8

0.0

0.0

0.0

0.0

0.0

0.0

54.8

0.0

0.0

0.0

0.0

0.0

0.0

54.8
Elastic constants [hcp]

1

2

3

4

5

6

197.0

143.9

121.4

0.0

0.0

0.0

143.9

197.0

121.4

0.0

0.0

0.0

121.4

121.4

202.2

0.0

0.0

0.0

0.0

0.0

0.0

18.2

0.0

0.0

0.0

0.0

0.0

0.0

18.1

0.0

0.0

0.0

0.0

0.0

0.0

26.5