polymlp-00246 (In-2024-06-05)

Energy distribution

../../../../_images/distribution2483.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred308.png

Equation of state

../../../../_images/polymlp_eos308.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep308.png

Phonon density of states

../../../../_images/polymlp_phonon_dos308.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-2.33173

-2.33187

icsd-104296-[Hg(LT)]

-2.33173

-2.33156

icsd-168172-[I(Immm)]

-2.33165

-2.33201

icsd-653045-[Se(gamma)]

-2.33165

-2.33234

icsd-194468-[I2]

-2.33162

-2.33315

icsd-639810-[In]

-2.33161

-2.33202

icsd-248500-[O2(mS4)]

-2.3316

-2.33125

icsd-57192-[Cs(tP8)]

-2.3316

-2.33341

icsd-189786-[Si(oS16)]

-2.33156

-2.33339

icsd-108682-[Pr(hP6)]

-2.33141

-2.33133

icsd-236858-[O8]

-2.33135

-2.33195

icsd-157920-[IrV]

-2.33127

-2.32804

icsd-652633-[Sm]

-2.32813

-2.32619

icsd-30606-[Se(beta)]

-2.32627

-2.32601

icsd-652876-[hcp-Mg]

-2.3253

-2.32631

icsd-31692-[Pu(mP16)]

-2.32527

-2.3275

icsd-653381-[U]

-2.32499

-2.32418

icsd-189460-[MnP]

-2.3247

-2.32479

icsd-248474-[Pu(oF8)]

-2.32345

-2.32383

icsd-109012-[Li(cI16)]

-2.32233

-2.32374

icsd-52412-[Sc]

-2.32133

-2.32204

icsd-246446-[Bi(III)]

-2.32129

-2.32567

icsd-43216-[Sn(tI2)]

-2.32124

-2.32559

icsd-648333-[Pa]

-2.32122

-2.32556

icsd-105489-[FeB]

-2.32121

-2.32178

icsd-653719-[Bi]

-2.32114

-2.32189

icsd-76156-[bcc-W]

-2.32094

-2.31775

icsd-644520-[N2(epsilon)]

-2.32072

-2.32332

icsd-656457-[Po(hR1)]

-2.32069

-2.32321

icsd-97742-[Sb2Te3]

-2.32069

-2.32157

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

-2.31921

-2.31782

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

-2.31791

-2.32051

icsd-42679-[Sb(mP4)]

-2.31435

-2.31564

icsd-43539-[Ga(Cmcm)]

-2.31403

-2.31445

icsd-15535-[O2(hR2)]

-2.3125

-2.31332

icsd-24892-[N2]

-2.31193

-2.31412

icsd-187431-[CaHg2]

-2.31157

-2.31177

icsd-56897-[SmNiSb]

-2.31157

-2.31177

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

-2.30929

-2.30944

icsd-280872-[Ta(tP30)]

-2.30923

-2.30941

icsd-76041-[U(beta)]

-2.30893

-2.30911

icsd-642937-[Mn(cP20)]

-2.30702

-2.30753

icsd-653797-[Pu(mS34)]

-2.30481

-2.30549

icsd-27249-[CO]

-2.3013

-2.30215

icsd-108326-[Cr3Si]

-2.29787

-2.29512

icsd-165132-[B28]

-2.29485

-2.29427

icsd-165725-[Co(tP28)]

-2.29038

-2.28969

icsd-609832-[P(black)]

-2.28968

-2.29076

icsd-109018-[Cs(HP)]

-2.2877

-2.28797

icsd-37090-[S6]

-2.28639

-2.29025

icsd-2091-[Se3S5]

-2.28203

-2.28222

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

-2.27968

-2.27752

icsd-162256-[Ga]

-2.27961

-2.28051

icsd-56503-[GaSb]

-2.26603

-2.26692

icsd-236662-[Sn]

-2.26602

-2.26693

icsd-188336-[(Ca8)xCa2]

-2.26002

-2.25937

icsd-43251-[S8(Fddd)]

-2.25595

-2.25715

icsd-182587-[Nickeline-NiAs]

-2.24416

-2.2436

icsd-26482-[N2(cP8)]

-2.23258

-2.22967

icsd-52501-[Te(mP4)]

-2.23227

-2.23088

icsd-616526-[As]

-2.23205

-2.23239

icsd-109027-[Sr(HP)]

-2.23203

-2.22897

icsd-181082-[C(P1)]

-2.23203

-2.22898

icsd-43211-[Po(alpha)]

-2.23202

-2.22896

icsd-182732-[BN(P1)]

-2.23202

-2.22897

icsd-162242-[Ca(III)]

-2.23199

-2.23042

icsd-28540-[H2]

-2.23184

-2.23052

icsd-189436-[B(tP50)]

-2.21086

-2.21105

icsd-88815-[Graphite(oS16)]

-2.20435

-2.20836

icsd-26463-[S12]

-2.16916

-2.16984

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

-2.16265

-2.16247

icsd-31170-[C(P63mc)]

-2.14371

-2.14461

icsd-193439-[Graphite(2H)]

-2.14347

-2.14432

icsd-245956-[Ge]

-2.07758

-2.07672

icsd-88820-[Si(HP)]

-2.07701

-2.07796

icsd-173517-[Ge(HP)]

-2.03132

-2.0319

icsd-185973-[C3N2]

-1.99526

-1.99503

icsd-31829-[Graphite(3R)]

-1.98882

-1.98957

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

-1.98879

-1.98736

icsd-167204-[Ge(hP8)]

-1.9877

-1.98813

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

-1.98139

-1.98248

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

-1.96957

-1.9683

icsd-245950-[Ge(cF136)]

-1.94802

-1.94849

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

110.1282

4.7933

4.7933

4.7933

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.5704

3.8161

3.8161

3.8161

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.5041

3.3872

3.3872

5.5862

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.4999

3.0899

3.0899

3.0899

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

303.3691

6.7193

6.7193

6.7193

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

28.5027

3.2593

3.2593

3.0981

90.0

90.0

120.0
Lattice constants [Ga(Cmcm)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

111.8853

3.1557

10.6634

3.3249

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.0641

3.3894

3.3894

4.7933

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

115.1609

6.0257

6.0257

3.1717

90.0

90.0

90.0
Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.549

3.9458

3.9458

3.5679

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

36.7

35.7

35.7

0.0

0.0

0.0

35.7

36.7

35.7

0.0

0.0

0.0

35.7

35.7

36.7

0.0

0.0

0.0

0.0

0.0

0.0

7.9

0.0

0.0

0.0

0.0

0.0

0.0

7.9

0.0

0.0

0.0

0.0

0.0

0.0

7.9
Elastic constants [bcc]

1

2

3

4

5

6

35.0

36.2

36.2

0.0

0.0

0.0

36.2

35.0

36.2

0.0

0.0

0.0

36.2

36.2

35.0

0.0

0.0

0.0

0.0

0.0

0.0

8.8

0.0

0.0

0.0

0.0

0.0

0.0

8.8

0.0

0.0

0.0

0.0

0.0

0.0

8.8
Elastic constants [hcp]

1

2

3

4

5

6

43.3

34.9

30.8

0.0

0.0

0.0

34.9

43.3

30.8

0.0

0.0

0.0

30.8

30.8

51.2

0.0

0.0

0.0

0.0

0.0

0.0

2.6

0.0

0.0

0.0

0.0

0.0

0.0

2.6

0.0

0.0

0.0

0.0

0.0

0.0

4.2
Elastic constants [sc]

1

2

3

4

5

6

65.1

11.1

11.1

0.0

0.0

0.0

11.1

65.1

11.1

0.0

0.0

0.0

11.1

11.1

65.1

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 [diamond]

1

2

3

4

5

6

14.0

21.9

21.9

0.0

0.0

0.0

21.9

14.0

21.9

0.0

0.0

0.0

21.9

21.9

14.0

0.0

0.0

0.0

0.0

0.0

0.0

20.4

0.0

0.0

0.0

0.0

0.0

0.0

20.4

0.0

0.0

0.0

0.0

0.0

0.0

20.4
Elastic constants [Ga]

1

2

3

4

5

6

67.2

12.6

12.6

0.0

0.0

0.0

12.6

44.9

35.1

0.0

0.0

0.0

12.6

35.1

44.9

0.0

0.0

0.0

0.0

0.0

0.0

4.9

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

0.0
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

55.1

18.7

17.4

0.0

0.0

0.0

18.7

43.2

33.1

0.0

0.0

0.0

17.4

33.1

50.2

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

2.0

0.0

0.0

0.0

0.0

0.0

0.0

4.8
Elastic constants [In]

1

2

3

4

5

6

44.2

28.1

35.7

0.0

0.0

0.0

28.1

44.2

35.7

0.0

0.0

0.0

35.7

35.7

36.7

0.0

0.0

0.0

0.0

0.0

0.0

7.9

0.0

0.0

0.0

0.0

0.0

0.0

7.9

0.0

0.0

0.0

0.0

0.0

0.0

0.3
Elastic constants [Sn]

1

2

3

4

5

6

59.1

12.6

23.0

0.0

0.0

0.0

12.6

59.1

23.0

0.0

0.0

0.0

23.0

23.0

53.6

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 [Sn(tI2)]

1

2

3

4

5

6

34.0

40.3

33.8

0.0

0.0

0.0

40.3

34.0

33.8

0.0

0.0

0.0

33.8

33.8

35.1

0.0

0.0

0.0

0.0

0.0

0.0

6.7

0.0

0.0

0.0

0.0

0.0

0.0

6.7

0.0

0.0

0.0

0.0

0.0

0.0

12.6