polymlp-00102 (Be-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2309.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred134.png

Equation of state

../../../../_images/polymlp_eos134.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep134.png

Phonon density of states

../../../../_images/polymlp_phonon_dos134.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-3.72635

-3.7274

icsd-42679-[Sb(mP4)]

-3.72634

-3.72741

icsd-236858-[O8]

-3.72633

-3.7275

icsd-189460-[MnP]

-3.72633

-3.72742

icsd-652633-[Sm]

-3.70527

-3.70709

icsd-161381-[K(HP)]

-3.69529

-3.69582

icsd-52916-[La]

-3.69529

-3.69582

icsd-182587-[Nickeline-NiAs]

-3.69524

-3.69581

icsd-642937-[Mn(cP20)]

-3.65341

-3.64691

icsd-194468-[I2]

-3.64588

-3.64632

icsd-52914-[ccp-Cu]

-3.64588

-3.64631

icsd-104296-[Hg(LT)]

-3.64588

-3.64709

icsd-248500-[O2(mS4)]

-3.64587

-3.64629

icsd-653045-[Se(gamma)]

-3.64587

-3.64623

icsd-57192-[Cs(tP8)]

-3.64587

-3.64634

icsd-189786-[Si(oS16)]

-3.64587

-3.64631

icsd-168172-[I(Immm)]

-3.64587

-3.64633

icsd-616526-[As]

-3.64587

-3.64623

icsd-157920-[IrV]

-3.64587

-3.64633

icsd-639810-[In]

-3.64586

-3.64632

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

-3.64206

-3.64092

icsd-76041-[U(beta)]

-3.64204

-3.64092

icsd-280872-[Ta(tP30)]

-3.64199

-3.64087

icsd-109012-[Li(cI16)]

-3.62971

-3.62915

icsd-653381-[U]

-3.62688

-3.62719

icsd-656457-[Po(hR1)]

-3.62687

-3.62734

icsd-31829-[Graphite(3R)]

-3.62687

-3.62703

icsd-76156-[bcc-W]

-3.62687

-3.62874

icsd-43216-[Sn(tI2)]

-3.62687

-3.62874

icsd-648333-[Pa]

-3.62687

-3.62873

icsd-52412-[Sc]

-3.62687

-3.62719

icsd-653719-[Bi]

-3.62686

-3.62715

icsd-246446-[Bi(III)]

-3.62686

-3.62871

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

-3.62685

-3.62762

icsd-97742-[Sb2Te3]

-3.62684

-3.62728

icsd-108326-[Cr3Si]

-3.62252

-3.62328

icsd-30606-[Se(beta)]

-3.61364

-3.61754

icsd-52501-[Te(mP4)]

-3.60147

-3.61387

icsd-26482-[N2(cP8)]

-3.59965

-3.59971

icsd-27249-[CO]

-3.59964

-3.5997

icsd-165725-[Co(tP28)]

-3.59681

-3.59928

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

-3.58478

-3.58462

icsd-653797-[Pu(mS34)]

-3.578

-3.57842

icsd-105489-[FeB]

-3.56475

-3.56563

icsd-37090-[S6]

-3.55809

-3.55552

icsd-248474-[Pu(oF8)]

-3.54177

-3.54154

icsd-56897-[SmNiSb]

-3.5374

-3.53777

icsd-187431-[CaHg2]

-3.53739

-3.53778

icsd-43251-[S8(Fddd)]

-3.50474

-3.5055

icsd-26463-[S12]

-3.48226

-3.48827

icsd-2091-[Se3S5]

-3.47394

-3.47722

icsd-189436-[B(tP50)]

-3.46337

-3.46357

icsd-43539-[Ga(Cmcm)]

-3.45048

-3.44512

icsd-24892-[N2]

-3.42041

-3.4202

icsd-644520-[N2(epsilon)]

-3.3967

-3.39693

icsd-609832-[P(black)]

-3.39464

-3.3961

icsd-108682-[Pr(hP6)]

-3.29066

-3.29167

icsd-15535-[O2(hR2)]

-3.28991

-3.28945

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

-3.28503

-3.28635

icsd-182732-[BN(P1)]

-3.22059

-3.22104

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

-3.22051

-3.22074

icsd-162242-[Ca(III)]

-3.2205

-3.22096

icsd-109018-[Cs(HP)]

-3.11845

-3.11979

icsd-162256-[Ga]

-3.10754

-3.10663

icsd-236662-[Sn]

-3.00391

-3.00296

icsd-56503-[GaSb]

-3.00391

-3.00296

icsd-165132-[B28]

-3.00114

-2.99806

icsd-31170-[C(P63mc)]

-2.89907

-2.89935

icsd-193439-[Graphite(2H)]

-2.89905

-2.89935

icsd-62747-[B(hR12)]

-2.89023

-2.88909

icsd-188336-[(Ca8)xCa2]

-2.82738

-2.82617

icsd-28540-[H2]

-2.78934

-2.79166

icsd-109027-[Sr(HP)]

-2.72876

-2.72802

icsd-43211-[Po(alpha)]

-2.72315

-2.72506

icsd-181082-[C(P1)]

-2.72311

-2.72503

icsd-245950-[Ge(cF136)]

-2.3871

-2.38765

icsd-88820-[Si(HP)]

-2.32068

-2.32003

icsd-245956-[Ge]

-2.32054

-2.32006

icsd-173517-[Ge(HP)]

-2.32049

-2.31214

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

-2.14305

-2.14247

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

-2.11718

-2.11684

icsd-167204-[Ge(hP8)]

-2.10226

-2.10333

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

-2.0938

-2.09269

icsd-88815-[Graphite(oS16)]

-2.07296

-2.06764

icsd-185973-[C3N2]

-2.03725

-2.04613

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.6432

2.501

2.501

2.501

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

37.5669

4.2182

4.2182

2.1113

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.6432

2.501

2.501

2.501

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.2018

2.2568

2.2568

16.1428

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.6575

2.2553

2.2553

7.187

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

117.8928

4.9034

4.9034

4.9034

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

10.2813

2.1745

2.1745

2.1745

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.5477

3.1598

3.1598

3.1598

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.6432

2.501

2.501

2.501

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.8355

2.2639

2.2639

3.5678

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

150.3

120.1

120.1

0.0

0.0

0.0

120.1

150.3

120.1

0.0

0.0

0.0

120.1

120.1

150.4

0.0

0.0

0.0

0.0

0.0

0.0

188.1

0.0

0.0

0.0

0.0

0.0

0.0

188.1

0.0

0.0

0.0

0.0

0.0

0.0

188.1
Elastic constants [Sn]

1

2

3

4

5

6

63.2

128.4

21.4

0.0

0.0

0.0

128.4

63.2

21.4

0.0

0.0

0.0

21.4

21.4

355.7

0.0

0.0

0.0

0.0

0.0

0.0

0.4

0.0

0.0

0.0

0.0

0.0

0.0

0.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

325.1

0.0

120.1

0.0

0.0

0.0

0.0

325.1

120.1

0.0

0.0

0.0

120.1

120.1

150.3

0.0

0.0

0.0

0.0

0.0

0.0

189.5

0.0

0.0

0.0

0.0

0.0

0.0

189.5

0.0

0.0

0.0

0.0

0.0

0.0

15.1
Elastic constants [Sm]

1

2

3

4

5

6

337.2

30.1

34.5

15.1

0.0

0.0

30.1

337.1

34.5

0.0

0.0

0.0

34.5

34.5

369.0

0.1

0.0

0.0

15.1

0.0

0.1

160.0

0.0

0.0

0.0

0.0

0.0

0.0

160.1

14.8

0.0

0.0

0.0

0.0

14.8

146.7
Elastic constants [La]

1

2

3

4

5

6

334.9

37.1

30.2

0.0

0.0

0.0

37.1

334.8

30.2

0.0

0.0

0.0

30.2

30.2

363.0

0.0

0.0

0.0

0.0

0.0

0.0

153.0

0.0

0.0

0.0

0.0

0.0

0.0

153.1

0.0

0.0

0.0

0.0

0.0

0.0

144.1
Elastic constants [diamond]

1

2

3

4

5

6

8.9

73.6

73.6

0.0

0.0

0.0

73.6

8.9

73.6

0.0

0.0

0.0

73.6

73.6

8.9

0.0

0.0

0.0

0.0

0.0

0.0

5.0

0.0

0.0

0.0

0.0

0.0

0.0

5.0

0.0

0.0

0.0

0.0

0.0

0.0

5.0
Elastic constants [sc]

1

2

3

4

5

6

17.4

102.2

102.2

0.0

0.0

0.0

102.2

17.4

102.2

0.0

0.0

0.0

102.2

102.2

17.4

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

176.8

84.7

84.7

0.0

0.0

0.0

84.7

176.8

84.7

0.0

0.0

0.0

84.7

84.7

176.8

0.0

0.0

0.0

0.0

0.0

0.0

160.8

0.0

0.0

0.0

0.0

0.0

0.0

160.8

0.0

0.0

0.0

0.0

0.0

0.0

160.8
Elastic constants [bcc]

1

2

3

4

5

6

150.3

120.1

120.1

0.0

0.0

0.0

120.1

150.3

120.1

0.0

0.0

0.0

120.1

120.1

150.3

0.0

0.0

0.0

0.0

0.0

0.0

188.1

0.0

0.0

0.0

0.0

0.0

0.0

188.1

0.0

0.0

0.0

0.0

0.0

0.0

188.1
Elastic constants [hcp]

1

2

3

4

5

6

338.6

5.5

43.7

0.0

0.0

0.0

5.5

337.6

43.7

0.0

0.0

0.0

43.7

43.7

356.6

0.0

0.0

0.0

0.0

0.0

0.0

170.4

0.0

0.0

0.0

0.0

0.0

0.0

170.4

0.0

0.0

0.0

0.0

0.0

0.0

158.3